Nagilactone C

CAT: 0926-ZAA33853-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-ZAA33853-02Size:10 mg

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CAS Number

24338-53-2

MDL Number

MFCD26406143

Smiles

CC (C) C1=C2C (C3C4C (C (C5C (C4 (C2=CC (=O) O1) C) O5) O) (C (=O) O3) C) O

Molecular Formula

C19H22O7

Molecular Weight

362.4 g/mol

Controlled

Chemical Information

Nagilactone C

(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione has been reported in Ileostylus micranthus, Nageia nagi, and other organisms with data available.

CAS Number	24338-53-2
PubChem CID	72505
IUPAC Name	(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
Molecular Formula	C19H22O7
Molecular Weight	362.4
XLogP	-0.2
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Heavy Atom Count	26
Formal Charge	0
Complexity	811

SMILES

CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O

InChI

InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1

InChIKey

DGNOPGIIPQKNHD-RSKPZANQSA-N

Chemical Structure

2D Structure

CAS: 24338-53-2

CID: 72505

Formula: C19H22O7

MW: 362.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	362.4
XLogP3	-0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	362.13655304
Monoisotopic Mass	362.13655304
Topological Polar Surface Area	106 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	811
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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